N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 569824
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: n1c(c(C(=O)NCc2nnc(o2)CC)cnc1c1sccc1)O
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C14H13N5O3S/c1-2-10-18-19-11(22-10)7-16-13(20)8-6-15-12(17-14(8)21)9-4-3-5-23-9/h3-6H,2,7H2,1H3,(H,16,20)(H,15,17,21)
• InChIKey: DBYGQNRLYUBYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7155344
• LogD (pH = 7.4): 1.7153045
• Log P: 1.7155377
• 摩尔折射率: 95.2256 cm^3
• 极化性: 31.217936 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5